SCHEMBL581315

SCHEMBL581315

C1CCC(NC2CCCCC2)CC1.N#CCC[C@H](NC(=O)OCc1ccccc1)C(=O)O

nearest known ligand 0.52

Predicted protein targets (top 10)

geneUniProtsupporting neighboursconfidence
CTSS P25774 6/20 0.52
CTSL P07711 6/20 0.52
CTSB P07858 5/20 0.52
CTSK P43235 4/20 0.52
ALDH1A1 P00352 1/20 0.51
EPHX1 P07099 1/20 0.50
TACR1 P25103 1/20 0.48
MEN1 O00255 1/20 0.47
KMT2A Q03164 1/20 0.47
PREP P48147 2/20 0.46

Click a target to see other patent compounds predicted against it — the reverse direction, in place.

Similar compounds — the chemically nearest patent molecules

Nearest neighbours by Morgan-fingerprint cosine across the patent-compound collection, with each neighbour's top predicted target and the predicted targets it shares with this molecule.

Compoundsimilaritytop predictedshared targets
SCHEMBL28723295 0.88 CTSL (0.62) CTSSCTSLCTSBCTSKTACR1
SCHEMBL4828679 0.88 CTSL (0.62) CTSSCTSLCTSBCTSKTACR1
SCHEMBL1111220 0.87 ALDH1A1 (0.55) CTSSCTSLCTSBCTSKALDH1A1
SCHEMBL2928623 0.87 ALDH1A1 (0.55) CTSSCTSLCTSBCTSKALDH1A1
SCHEMBL28700404 0.86 FOLH1 (0.56) ALDH1A1EPHX1MEN1KMT2A
SCHEMBL28706890 0.86 FOLH1 (0.56) ALDH1A1EPHX1MEN1KMT2A
SCHEMBL29401534 0.85 ALDH1A1 (0.53) CTSSCTSLCTSBCTSKALDH1A1
SCHEMBL5144277 0.84 ALDH1A1 (0.59) ALDH1A1EPHX1MEN1KMT2A
SCHEMBL10886681 0.83 DPP4 (0.55) ALDH1A1EPHX1
SCHEMBL29401561 0.83 CTSK (0.61) CTSSCTSLCTSBCTSKALDH1A1

Similarity is cosine over the 2,048-bit Morgan fingerprint (≈ Tanimoto). Identical fingerprints score 1.00.

Patent provenance — the patents this molecule appears in, and who filed them

Claimed or disclosed in 12 patents. claimed = in the patent's claims; disclosed = body only.

PatentTitleAssigneePublishedPriorityFilingCountryStatus
US-8791103-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2014-07-29 US disclosed
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-09-12 US disclosed
US-8445525-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2013-05-21 US disclosed
EP-1771441-B8 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2012-02-15 EP disclosed
EP-1771441-B1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INT (DE) 2011-08-17 EP disclosed
US-7947700-B2 Factor Xa or related serine protease inhibitors; such as 3-chloro-N-[1-(5-chloro-1H-benzimidazol-2-yl)-ethyl]-4-(1,4-diazepan-1-yl)benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-05-24 US disclosed
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2011-03-31 US disclosed
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-06-19 US disclosed
US-7371743-B2 Carboxylic acid amides, the preparation thereof and their use as medicaments BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2008-05-13 US disclosed
EP-1771441-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS Boehringer Ingelheim International GmbH (DE) 2007-04-11 EP disclosed
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-15 US disclosed
WO-2005082895-A1 NOVEL CARBOXAMIDES FOR USE AS XA INHIBITORS BOEHRINGER INGELHEIM INTERNATIONAL GMBH (DE) 2005-09-09 WO disclosed

Patent text — is the patent's own abstract consistent with the prediction?

For each of this compound's patents that has machine-readable text (4 of them — usually the abstract, not the full specification), we ask MedCPT which protein the text reads most about, and where the chemistry-predicted target lands among 4885 human targets. A high rank means the patent's own wording is consistent with the prediction — a weak, independent signal, not proof of activity.

PatentTitleText reads most aboutPredicted target · text-rank
US-20080146539-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC CTSS 939/4885CTSL 860/4885CTSB 997/4885
US-20110077236-A1 NEW CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS OAT, ASS1, OTC CTSS 939/4885CTSL 860/4885CTSB 997/4885
US-20130237522-A1 CARBOXYLIC ACID AMIDES, THE PREPARATION THEREOF AND THEIR USE AS MEDICAMENTS ASS1, GOT1, OAT CTSS 1017/4885CTSL 942/4885CTSB 865/4885
US-20050203078-A1 Inhibitors of factor Xa or related serine proteases; thrombosis; benzamide derivatives with benzimidazole, indole or imidazo(1,2-a)pyridine rings; e.g. 4-(azepan-2-on-1-yl)-N-[(1R)-1-(5-chloro-1H-benzimidazol-2-yl)-2-methoxy-ethyl]-3-methyl-benzamide F12, TFPI, F11 CTSS 261/4885CTSL 254/4885CTSB 457/4885

“Text reads most about” is the patent abstract's nearest protein in MedCPT space (background-debiased). Only ~1.4% of patents have machine-readable text, so most compounds won't have this panel.